[2-methyl-5-nitro-6-(trifluoromethyl)-1H-indol-3-yl] propanoate

C13H11F3N2O4 — CID 154169489

IUPAC[2-methyl-5-nitro-6-(trifluoromethyl)-1H-indol-3-yl] propanoate
SMILESCCC(=O)Oc1c(C)[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc12
InChIInChI=1S/C13H11F3N2O4/c1-3-11(19)22-12-6(2)17-9-5-8(13(14,15)16)10(18(20)21)4-7(9)12/h4-5,17H,3H2,1-2H3
InChIKeyGFUKJWOHYVCVFC-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.72
Rot. Bonds3

About [2-methyl-5-nitro-6-(trifluoromethyl)-1H-indol-3-yl] propanoate

[2-methyl-5-nitro-6-(trifluoromethyl)-1H-indol-3-yl] propanoate (PubChem CID 154169489) has the molecular formula C13H11F3N2O4 and a molecular weight of 316.24 g/mol. Its IUPAC name is [2-methyl-5-nitro-6-(trifluoromethyl)-1H-indol-3-yl] propanoate.

Molecular Properties

Compound Name[2-methyl-5-nitro-6-(trifluoromethyl)-1H-indol-3-yl] propanoate
PubChem CID154169489
Molecular FormulaC13H11F3N2O4
Molecular Weight316.24 g/mol
Exact Mass316.07
IUPAC Name[2-methyl-5-nitro-6-(trifluoromethyl)-1H-indol-3-yl] propanoate
SMILESCCC(=O)Oc1c(C)[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc12
InChIInChI=1S/C13H11F3N2O4/c1-3-11(19)22-12-6(2)17-9-5-8(13(14,15)16)10(18(20)21)4-7(9)12/h4-5,17H,3H2,1-2H3
InChIKeyGFUKJWOHYVCVFC-UHFFFAOYSA-N
XLogP3.72
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-nitro-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 18536756
1-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-3-yl]butan-2-ol
CID 123209138
(3-fluoro-2,6-dinitrophenyl) propanoate
CID 174727561
4-ethyl-2-nitro-1-(trifluoromethyl)benzene
CID 70585415
2-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]ethanol
CID 69492409
1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene
CID 134615299
(2,6-dichloro-3-nitrophenyl) propanoate
CID 70528775
4-methylsulfonyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]butan-2-ol
CID 11596030
[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]methanol
CID 131328443
2-hydroxy-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]heptane-3-thione
CID 174526420
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
methyl 5-nitro-4-(trifluoromethyl)pyridine-2-carboxylate
CID 133097202

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-nitro-6-(trifluoromethyl)-1H-indol-3-yl] propanoate?
The IUPAC name of [2-methyl-5-nitro-6-(trifluoromethyl)-1H-indol-3-yl] propanoate (CID 154169489) is [2-methyl-5-nitro-6-(trifluoromethyl)-1H-indol-3-yl] propanoate.
What is the SMILES notation for [2-methyl-5-nitro-6-(trifluoromethyl)-1H-indol-3-yl] propanoate?
The canonical SMILES for [2-methyl-5-nitro-6-(trifluoromethyl)-1H-indol-3-yl] propanoate is CCC(=O)Oc1c(C)[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc12.
What is the InChIKey of [2-methyl-5-nitro-6-(trifluoromethyl)-1H-indol-3-yl] propanoate?
The InChIKey is GFUKJWOHYVCVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O4/c1-3-11(19)22-12-6(2)17-9-5-8(13(14,15)16)10(18(20)21)4-7(9)12/h4-5,17H,3H2,1-2H3.
What are the key properties of [2-methyl-5-nitro-6-(trifluoromethyl)-1H-indol-3-yl] propanoate?
[2-methyl-5-nitro-6-(trifluoromethyl)-1H-indol-3-yl] propanoate has a molecular weight of 316.24 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-nitro-6-(trifluoromethyl)-1H-indol-3-yl] propanoate is sourced from PubChem (CID 154169489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).